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Volumn 362, Issue 1825, 2004, Pages 2653-2670

First-principles quantum chemistry in the life sciences

Author keywords

Ab initio calculations; Density functional theory calculations; Gas phase biomolecules; Quantum chemistry

Indexed keywords


EID: 10844239937     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2004.1469     Document Type: Review
Times cited : (11)

References (57)
  • 1
    • 84962437181 scopus 로고    scopus 로고
    • Interplay of intra- and intermolecular h-bonds for the addition of a water molecule to the neutral and n-protonated forms of noradrenaline
    • Alagona, G. & Ghio, C. 2002 Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline. Int. J. Quant. Chem. 90, 641-656.
    • (2002) Int. J. Quant. Chem. , vol.90 , pp. 641-656
    • Alagona, G.1    Ghio, C.2
  • 2
    • 0000189651 scopus 로고
    • Density functional thermochemistry. 3. The role of exact exchange
    • Becke, A. D. 1993 Density functional thermochemistry. 3. The role of exact exchange. J. Chem. Phys. 98, 5648.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 3
    • 0842290032 scopus 로고    scopus 로고
    • Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme
    • Benoit, D. M. 2004 Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme. J. Chem. Phys. 120, 562-573.
    • (2004) J. Chem. Phys. , vol.120 , pp. 562-573
    • Benoit, D.M.1
  • 4
    • 0034301555 scopus 로고    scopus 로고
    • Quaternion formulation of diffusion Monte Carlo for the rotation of rigid molecules in clusters
    • Benoit, D. M. & Clary, D. C. 2000 Quaternion formulation of diffusion Monte Carlo for the rotation of rigid molecules in clusters. J. Chem. Phys. 113, 5193-5202.
    • (2000) J. Chem. Phys. , vol.113 , pp. 5193-5202
    • Benoit, D.M.1    Clary, D.C.2
  • 5
    • 36749105013 scopus 로고
    • Self-consistent field energies and wavefunctions for coupled oscillators
    • Bowman, J. M. 1978 Self-consistent field energies and wavefunctions for coupled oscillators. J. Chem. Phys. 68, 608-610.
    • (1978) J. Chem. Phys. , vol.68 , pp. 608-610
    • Bowman, J.M.1
  • 6
    • 0035249651 scopus 로고    scopus 로고
    • Conformational preferences of neurotransmitters: Norephedrine and the adrenaline analogue, 2-methylamino-1-phenylethanol
    • Butz, P., Kroemer, R. T., MacLeod, N. A., Robertson, E. G. & Simons, J. P. 2001a Conformational preferences of neurotransmitters: norephedrine and the adrenaline analogue, 2-methylamino-1-phenylethanol. J. Phys. Chem. A 105, 1050-1056.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 1050-1056
    • Butz, P.1    Kroemer, R.T.2    MacLeod, N.A.3    Robertson, E.G.4    Simons, J.P.5
  • 7
    • 0035138793 scopus 로고    scopus 로고
    • Conformational preferences of neurotransmitters: Ephedrine and its diastereoisomer, pseudoephedrine
    • Butz, P., Kroemer, R. T., MacLeod, N. A. & Simons, J. P. 2001b Conformational preferences of neurotransmitters: ephedrine and its diastereoisomer, pseudoephedrine. J. Phys. Chem. A 105, 544-551.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 544-551
    • Butz, P.1    Kroemer, R.T.2    MacLeod, N.A.3    Simons, J.P.4
  • 8
    • 0036381155 scopus 로고    scopus 로고
    • Hydration of neurotransmitters: A spectroscopic and computational study of ephedrine and its diastereoisomer pseudoephedrine
    • Butz, P., Kroemer, R. T., MacLeod, N. A. & Simons, J. P. 2002 Hydration of neurotransmitters: a spectroscopic and computational study of ephedrine and its diastereoisomer pseudoephedrine. Phys. Chem. Chem. Phys. 4, 3566-3574.
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 3566-3574
    • Butz, P.1    Kroemer, R.T.2    MacLeod, N.A.3    Simons, J.P.4
  • 9
    • 0034726898 scopus 로고    scopus 로고
    • The infrared and ultraviolet spectra of individual conformational isomers of biomolecules: Tryptamine
    • Carney, J. R. & Zwier, T. S. 2000 The infrared and ultraviolet spectra of individual conformational isomers of biomolecules: tryptamine. J. Phys. Chem. A 104, 8677-8688.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 8677-8688
    • Carney, J.R.1    Zwier, T.S.2
  • 10
    • 0003140207 scopus 로고    scopus 로고
    • Conformational flexibility in small biomolecules: Tryptamine and 3-indole-propionic acid
    • Carney, J. R. & Zwier, T. S. 2001 Conformational flexibility in small biomolecules: tryptamine and 3-indole-propionic acid. Chem. Phys. Lett. 341, 77-85.
    • (2001) Chem. Phys. Lett. , vol.341 , pp. 77-85
    • Carney, J.R.1    Zwier, T.S.2
  • 12
    • 0035827121 scopus 로고    scopus 로고
    • Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
    • Clary, D. C. 2001 Torsional diffusion Monte Carlo: a method for quantum simulations of proteins. J. Chem. Phys. 114, 9725-9732.
    • (2001) J. Chem. Phys. , vol.114 , pp. 9725-9732
    • Clary, D.C.1
  • 13
    • 0038090950 scopus 로고    scopus 로고
    • Ab initio characterization of building units in peptides and proteins
    • Császár, A. G. & Perczel, A. 1999 Ab initio characterization of building units in peptides and proteins. Prog. Biophys. Mol. Biol. 71, 243-309.
    • (1999) Prog. Biophys. Mol. Biol. , vol.71 , pp. 243-309
    • Császár, A.G.1    Perczel, A.2
  • 14
    • 1842866584 scopus 로고    scopus 로고
    • Promise and challenge of high-performance computing, with examples of molecular modelling
    • Dunning Jr, T. H., Harrison, R. J., Feller, D. & Xantheas, S. S. 2002 Promise and challenge of high-performance computing, with examples of molecular modelling. Phil. Trans. R. Soc. Lond. A 360, 1089-1105.
    • (2002) Phil. Trans. R. Soc. Lond. A , vol.360 , pp. 1089-1105
    • Dunning Jr., T.H.1    Harrison, R.J.2    Feller, D.3    Xantheas, S.S.4
  • 17
    • 0346034894 scopus 로고    scopus 로고
    • Vibrational spectroscopy and the development of new force fields for biological molecules
    • Gerber, R. B., Chaban, G. M., Gregurick, S. K. & Brauer, B. 2003 Vibrational spectroscopy and the development of new force fields for biological molecules. Biopolymers 68, 370-382.
    • (2003) Biopolymers , vol.68 , pp. 370-382
    • Gerber, R.B.1    Chaban, G.M.2    Gregurick, S.K.3    Brauer, B.4
  • 18
    • 0038450200 scopus 로고    scopus 로고
    • Linear scaling electronic structure methods in chemistry and physics
    • Goedecker, S. & Scuseria, G. 2003 Linear scaling electronic structure methods in chemistry and physics. Comput. Sci. Engng 5, 14-21.
    • (2003) Comput. Sci. Engng , vol.5 , pp. 14-21
    • Goedecker, S.1    Scuseria, G.2
  • 19
    • 0001450418 scopus 로고    scopus 로고
    • Infrared ion-dip spectroscopy of a noradrenaline analogue: Hydrogen bonding in 2-amino-1-phenylethanol and its singly hydrated complex
    • Graham, R. J., Kroemer, R. T., Mons, M., Robertson, E. G., Snoek, L. C. & Simons, J. P. 1999 Infrared ion-dip spectroscopy of a noradrenaline analogue: hydrogen bonding in 2-amino-1-phenylethanol and its singly hydrated complex. J. Phys. Chem. A 103, 9706-9711.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 9706-9711
    • Graham, R.J.1    Kroemer, R.T.2    Mons, M.3    Robertson, E.G.4    Snoek, L.C.5    Simons, J.P.6
  • 20
    • 0034227603 scopus 로고    scopus 로고
    • A remarkable alteration in the bonding pattern: An HF and DFT study on the interactions between the metal cations and the hoogsteen hydrogen-bonded g-tetrad
    • Gu, J. & Leszczynski, J. 2000 A remarkable alteration in the bonding pattern: an HF and DFT study on the interactions between the metal cations and the Hoogsteen hydrogen-bonded G-tetrad. J. Phys. Chem. A 104, 6308-6313.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 6308-6313
    • Gu, J.1    Leszczynski, J.2
  • 21
    • 0001730433 scopus 로고    scopus 로고
    • A new insight into the structure and stability of hoogsteen hydrogen-bonded g-tetrad: An ab initio SCF study
    • Gu, J., Leszczynski, J. & Bansal, M. 1999 A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study. Chem. Phys. Lett. 311, 209-314.
    • (1999) Chem. Phys. Lett. , vol.311 , pp. 209-314
    • Gu, J.1    Leszczynski, J.2    Bansal, M.3
  • 22
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P. & Kohn, W. 1964 Inhomogeneous electron gas. Phys. Rev. A 136, 864-871.
    • (1964) Phys. Rev. A , vol.136 , pp. 864-871
    • Hohenberg, P.1    Kohn, W.2
  • 23
    • 0030393223 scopus 로고    scopus 로고
    • n, n = 2, 3,4, 5: Vibrational self-consistent field with correlation corrections
    • n, n = 2, 3,4, 5: vibrational self-consistent field with correlation corrections. J. Chem. Phys. 105, 10332-10348.
    • (1996) J. Chem. Phys. , vol.105 , pp. 10332-10348
    • Jung, J.O.1    Gerber, R.B.2
  • 24
    • 0028327236 scopus 로고
    • Protein folding dynamics: The diffusion-collision model and experimental data
    • Karplus, M. & Weaver, D. L. 1994 Protein folding dynamics: the diffusion-collision model and experimental data. Protein Sci. 3, 650-668.
    • (1994) Protein Sci , vol.3 , pp. 650-668
    • Karplus, M.1    Weaver, D.L.2
  • 25
    • 0000605353 scopus 로고
    • Laser spectroscopy of cold gas-phase molecules
    • Levy, D. H. 1980 Laser spectroscopy of cold gas-phase molecules. A. Rev. Phys. Chem. 31, 197-225.
    • (1980) A. Rev. Phys. Chem. , vol.31 , pp. 197-225
    • Levy, D.H.1
  • 26
    • 3042568931 scopus 로고    scopus 로고
    • Neurotransmitters in the gas phase: Infrared spectroscopy and structure of protonated ethanolamine
    • Macleod, N. A. & Simons, J. P. 2004 Neurotransmitters in the gas phase: infrared spectroscopy and structure of protonated ethanolamine. Phys. Chem. Chem. Phys. 6, 2821-2826.
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2821-2826
    • Macleod, N.A.1    Simons, J.P.2
  • 27
    • 0142181421 scopus 로고    scopus 로고
    • Hydration of neurotransmitters: A computational and spectroscopic study of a noradrenaline analogue, 2-amino-1-phenyl-ethanol
    • Macleod, N. A., Robertson, E. G. & Simons, J. P. 2003 Hydration of neurotransmitters: a computational and spectroscopic study of a noradrenaline analogue, 2-amino-1-phenyl-ethanol. Mol. Phys. 101, 2199-2210.
    • (2003) Mol. Phys. , vol.101 , pp. 2199-2210
    • Macleod, N.A.1    Robertson, E.G.2    Simons, J.P.3
  • 28
    • 0024707204 scopus 로고
    • Unusually stable helix formation in short alanine-based peptides
    • Marqusee, S., Robbins, V. H. & Baldwin, R. L. 1989 Unusually stable helix formation in short alanine-based peptides. Proc. Natl Acad. Sci. USA 86, 5286-5290.
    • (1989) Proc. Natl Acad. Sci. USA , vol.86 , pp. 5286-5290
    • Marqusee, S.1    Robbins, V.H.2    Baldwin, R.L.3
  • 29
    • 0345893810 scopus 로고    scopus 로고
    • Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes
    • Meyer, M., Steinke, T., Brandl, M. & Sühnel, J. 2001 Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes. J. Computat. Chem. 22, 109-124.
    • (2001) J. Computat. Chem. , vol.22 , pp. 109-124
    • Meyer, M.1    Steinke, T.2    Brandl, M.3    Sühnel, J.4
  • 30
    • 0037088367 scopus 로고    scopus 로고
    • Torsional path integral Monte Carlo method for the quantum simulation of large molecules
    • Miller III, T. F. & Clary, D. C. 2002 Torsional path integral Monte Carlo method for the quantum simulation of large molecules. J. Chem. Phys. 116, 8262-8269.
    • (2002) J. Chem. Phys. , vol.116 , pp. 8262-8269
    • Miller III, T.F.1    Clary, D.C.2
  • 31
    • 3042654987 scopus 로고    scopus 로고
    • Quantum free energies of the conformers of glycine on an ab initio potential energy surface
    • Miller III, T. F. & Clary, D. C. 2004 Quantum free energies of the conformers of glycine on an ab initio potential energy surface. Phys. Chem. Chem. Phys. 6, 2563-2571.
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2563-2571
    • Miller III, T.F.1    Clary, D.C.2
  • 32
    • 6944251055 scopus 로고
    • Note on an approximation treatment for many-electron systems
    • Møller, C. & Plesset, M. S. 1934 Note on an approximation treatment for many-electron systems. Phys. Rev. 46, 618-622.
    • (1934) Phys. Rev. , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 33
    • 0000793139 scopus 로고
    • Cramming more components onto integrated circuits
    • Moore, G. E. 1965 Cramming more components onto integrated circuits. Electronics 38, 114-117.
    • (1965) Electronics , vol.38 , pp. 114-117
    • Moore, G.E.1
  • 34
    • 0037098212 scopus 로고    scopus 로고
    • New challenges in quantum chemistry: Quests for accurate calculations for large molecular systems
    • Morokuma, K. 2002 New challenges in quantum chemistry: quests for accurate calculations for large molecular systems. Phil. Trans. R. Soc. Lond. A 360, 1149-1164.
    • (2002) Phil. Trans. R. Soc. Lond. A , vol.360 , pp. 1149-1164
    • Morokuma, K.1
  • 35
    • 84961983851 scopus 로고    scopus 로고
    • Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution: Norepinephrine
    • Nagy, P. I., Alagona, G., Ghio, C. & Takács-Novák, K. 2003 Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution: norepinephrine. J. Am. Chem. Soc. 125, 2770-2785.
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 2770-2785
    • Nagy, P.I.1    Alagona, G.2    Ghio, C.3    Takács-Novák, K.4
  • 36
    • 0036562687 scopus 로고    scopus 로고
    • Telomere maintenance as a target for anticancer drug discovery
    • Neidle, S. & Parkinson, G. 2002 Telomere maintenance as a target for anticancer drug discovery. Nat. Rev. Drug. Discov. 1, 383-393.
    • (2002) Nat. Rev. Drug. Discov. , vol.1 , pp. 383-393
    • Neidle, S.1    Parkinson, G.2
  • 37
    • 0000119421 scopus 로고    scopus 로고
    • Surprising cases of divergent behavior in møller-plesset perturbation theory
    • Olsen, J., Christiarisen, O., Koch, H. & Jørgensen, P. 1996 Surprising cases of divergent behavior in Møller-Plesset perturbation theory. J. Chem. Phys. 105, 5082-5090.
    • (1996) J. Chem. Phys. , vol.105 , pp. 5082-5090
    • Olsen, J.1    Christiarisen, O.2    Koch, H.3    Jørgensen, P.4
  • 38
    • 0025222978 scopus 로고
    • A thermodynamic scale for the helix-forming tendencies of the commonly occurring amino acids
    • O'Neil, K. T. & DeGrado, W. F. 1990 A thermodynamic scale for the helix-forming tendencies of the commonly occurring amino acids. Science 250, 646-651.
    • (1990) Science , vol.250 , pp. 646-651
    • O'Neil, K.T.1    DeGrado, W.F.2
  • 40
    • 0035154882 scopus 로고    scopus 로고
    • Getting into shape: Conformational and supramolecular landscapes in small biomolecules and their hydrated clusters
    • Robertson, E. G. & Simons, J. P. 2001 Getting into shape: conformational and supramolecular landscapes in small biomolecules and their hydrated clusters. Phys. Chem. Chem. Phys. 3, 1-18.
    • (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 1-18
    • Robertson, E.G.1    Simons, J.P.2
  • 41
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of hartree-fock, møller-plesset, quadratic configuration interaction, density functional theory, and semi-empirical scale factors
    • Scott, A. P. & Radom, L. 1996 Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semi-empirical scale factors. J. Phys. Chem. 100, 16502-16513.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 44
    • 0142212573 scopus 로고    scopus 로고
    • Neurotransmitters in the gas phase: A computational and spectroscopic study of noradrenaline
    • Snoek, L. C., van Mourik, T. & Simons, J. P. 2003b Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline. Mol. Phys. 101, 1239-1248.
    • (2003) Mol. Phys. , vol.101 , pp. 1239-1248
    • Snoek, L.C.1    Van Mourik, T.2    Simons, J.P.3
  • 48
    • 3042660320 scopus 로고    scopus 로고
    • The shape of neurotransmitters in the gas phase: A theoretical study of adrenaline, pseudoadrenaline, and hydrated adrenaline
    • van Mourik, T. 2004 The shape of neurotransmitters in the gas phase: a theoretical study of adrenaline, pseudoadrenaline, and hydrated adrenaline. Phys. Chem. Chem. Phys. 6, 2827-2837.
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2827-2837
    • Van Mourik, T.1
  • 50
    • 0036434757 scopus 로고    scopus 로고
    • A theoretical study of the conformational landscape of serotonin
    • van Mourik, T. & Emson, L. E. V. 2002 A theoretical study of the conformational landscape of serotonin. Phys. Chem. Chem. Phys. 4, 5863-5871.
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 5863-5871
    • Van Mourik, T.1    Emson, L.E.V.2
  • 52
    • 0037042667 scopus 로고    scopus 로고
    • A critical note on density functional theory studies on rare-gas dimers
    • van Mourik, T. & Gdanitz, R. J. 2002 A critical note on density functional theory studies on rare-gas dimers. J. Chem. Phys. 116, 9620-9623.
    • (2002) J. Chem. Phys. , vol.116 , pp. 9620-9623
    • Van Mourik, T.1    Gdanitz, R.J.2
  • 53
    • 0001802586 scopus 로고    scopus 로고
    • Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model
    • van Mourik, T., Price, S. L. & Clary, D. C. 2001 Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. Faraday Disc. 118, 95-108.
    • (2001) Faraday Disc , vol.118 , pp. 95-108
    • Van Mourik, T.1    Price, S.L.2    Clary, D.C.3
  • 54
    • 0038497542 scopus 로고
    • A structure for deoxyribose nucleic acid
    • Watson, J. D. & Crick, F. H. C. 1953 A structure for deoxyribose nucleic acid. Nature 171, 737-738.
    • (1953) Nature , vol.171 , pp. 737-738
    • Watson, J.D.1    Crick, F.H.C.2
  • 55
    • 0038682661 scopus 로고    scopus 로고
    • H-bonding cooperativity and energetics of α-helix formation of five 17-amino acid peptides
    • Wieczorek, R. & Dannenberg, J. J. 2003 H-bonding cooperativity and energetics of α-helix formation of five 17-amino acid peptides. J. Am. Chem. Soc. 125, 8124-8129.
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 8124-8129
    • Wieczorek, R.1    Dannenberg, J.J.2
  • 56
    • 0344493816 scopus 로고    scopus 로고
    • New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin-biotin interaction energy
    • Zhang, D. W., Xiang, Y. & Zhang, J. Z. H. 2003 New advance in computational chemistry: full quantum mechanical ab initio computation of streptavidin-biotin interaction energy. J. Phys. Chem. B 107, 12039-12041.
    • (2003) J. Phys. Chem. B , vol.107 , pp. 12039-12041
    • Zhang, D.W.1    Xiang, Y.2    Zhang, J.Z.H.3
  • 57
    • 0035807680 scopus 로고    scopus 로고
    • Laser spectroscopy of jet-cooled biomolecules and their water-containing clusters: Water bridges and molecular conformation
    • Zwier, T. S. 2001 Laser spectroscopy of jet-cooled biomolecules and their water-containing clusters: water bridges and molecular conformation. J. Phys. Chem. A 105, 8827-8839.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 8827-8839
    • Zwier, T.S.1


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